6-(6-ethoxy-5-isopropoxy-3,4-dihydroisoquinolin-2(1H)-yl)-N-(6-methylpyridin-2-yl)nicotinamide

ID: ALA5205059

Chembl Id: CHEMBL5205059

PubChem CID: 142752336

Max Phase: Preclinical

Molecular Formula: C26H30N4O3

Molecular Weight: 446.55

Associated Items:

Names and Identifiers

Canonical SMILES:  CCOc1ccc2c(c1OC(C)C)CCN(c1ccc(C(=O)Nc3cccc(C)n3)cn1)C2

Standard InChI:  InChI=1S/C26H30N4O3/c1-5-32-22-11-9-20-16-30(14-13-21(20)25(22)33-17(2)3)24-12-10-19(15-27-24)26(31)29-23-8-6-7-18(4)28-23/h6-12,15,17H,5,13-14,16H2,1-4H3,(H,28,29,31)

Standard InChI Key:  QZNKAJSQAZCFDF-UHFFFAOYSA-N

Alternative Forms

  1. Parent:

    ALA5205059

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Associated Targets(Human)

AR Tclin Androgen Receptor (11781 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
LNCaP (8286 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
HEK-293T (167025 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
LNCaP C4-2 (165 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: Topical: NoFirst In Class: NoBlack Box: No
Chirality: NoAvailability: NoProdrug: No

Drug Indications

MESH IDMESH Heading EFO IDsEFO TermsMax Phase for IndicationReferences

Mechanisms of Action

Mechanism of ActionAction Typetarget IDTarget NameTarget TypeTarget OrganismBinding Site NameReferences

Calculated Properties

Molecular Weight: 446.55Molecular Weight (Monoisotopic): 446.2318AlogP: 4.79#Rotatable Bonds: 7
Polar Surface Area: 76.58Molecular Species: NEUTRALHBA: 6HBD: 1
#RO5 Violations: 0HBA (Lipinski): 7HBD (Lipinski): 1#RO5 Violations (Lipinski): 0
CX Acidic pKa: CX Basic pKa: 4.75CX LogP: 4.64CX LogD: 4.64
Aromatic Rings: 3Heavy Atoms: 33QED Weighted: 0.56Np Likeness Score: -1.64

References

1. Xiang W, Wang S..  (2022)  Therapeutic Strategies to Target the Androgen Receptor.,  65  (13.0): [PMID:35786895] [10.1021/acs.jmedchem.2c00716]
2. Ha S, Luo G, Xiang H..  (2022)  A Comprehensive Overview of Small-Molecule Androgen Receptor Degraders: Recent Progress and Future Perspectives.,  65  (24.0): [PMID:36459083] [10.1021/acs.jmedchem.2c01487]

Source